#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013570.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013570_Fobs loop_ _publ_author_name 'Wu, A-Qing' 'Cai, Li-Zhen' 'Chen, Wen-Tong' 'Guo, Guo-Cong' 'Huang, Jin-Shun' _publ_section_title ; A one-dimensional copper coordination polymer containing both dicyanamide and 1,10-phenanthroline ligands ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m491 _journal_page_last m493 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.906 _cell_angle_gamma 90.000 _cell_length_a 26.7166 _cell_length_b 7.4853 _cell_length_c 20.6013 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file fa1028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 7417.30 6794.80 257.49 o 6 0 0 141610.81 151428.73 1171.68 o 12 0 0 41992.28 44311.68 1751.92 o 14 0 0 2159.02 1955.59 205.77 o 16 0 0 19267.67 20285.49 703.43 o 18 0 0 824.52 638.50 118.16 o 20 0 0 11386.09 12524.96 411.81 o 22 0 0 10098.61 10458.54 863.45 o 24 0 0 78.15 134.48 86.55 o 26 0 0 2443.62 2574.85 513.78 o 28 0 0 404.47 427.15 268.09 o 3 1 0 3897.48 3966.07 133.70 o 5 1 0 780.81 598.91 103.80 o 7 1 0 3995.29 3196.41 115.69 o 9 1 0 1468.61 1380.10 61.17 o 11 1 0 39709.73 40761.28 786.88 o 13 1 0 2396.73 2241.73 107.01 o 15 1 0 4116.38 3929.43 150.51 o 17 1 0 4029.39 4287.19 179.72 o 19 1 0 133.10 115.45 46.84 o 21 1 0 1422.80 1391.93 132.70 o 23 1 0 1310.94 1237.36 175.85 o 25 1 0 666.31 688.05 128.13 o 27 1 0 885.83 806.67 158.29 o 0 2 0 13372.25 14997.95 240.48 o 2 2 0 22303.88 24065.92 294.54 o 4 2 0 170.68 170.57 20.86 o 6 2 0 142.61 231.35 47.89 o 8 2 0 1464.78 1408.25 125.48 o 10 2 0 14040.78 14632.72 329.66 o 12 2 0 29.16 46.98 24.29 o 14 2 0 8.40 27.89 18.35 o 16 2 0 2665.28 2573.96 147.24 o 18 2 0 1314.86 1235.69 116.02 o 20 2 0 1840.04 1876.41 179.61 o 22 2 0 2.06 104.68 68.70 o 24 2 0 65.35 174.74 76.80 o 26 2 0 33.99 157.08 72.88 o 1 3 0 926.84 858.22 66.97 o 3 3 0 658.18 651.43 60.97 o 5 3 0 3391.17 2757.87 126.99 o 7 3 0 170.64 218.27 64.07 o 9 3 0 2192.62 2240.27 155.02 o 11 3 0 6140.71 5852.96 350.94 o 13 3 0 146.27 187.78 79.79 o 15 3 0 1876.23 1657.95 220.61 o 17 3 0 219.50 256.93 90.09 o 19 3 0 155.97 169.81 102.91 o 21 3 0 624.66 592.40 117.98 o 23 3 0 162.32 208.19 91.75 o 25 3 0 181.70 194.33 79.39 o 0 4 0 30846.31 28916.33 1158.24 o 2 4 0 3023.68 3384.93 186.02 o 4 4 0 9918.34 10300.63 289.76 o 6 4 0 1473.35 1310.09 97.57 o 8 4 0 54.01 75.44 47.22 o 10 4 0 29294.39 32140.75 1117.90 o 12 4 0 6203.35 6604.60 410.94 o 14 4 0 453.81 473.45 147.86 o 16 4 0 5404.23 5744.12 317.44 o 18 4 0 456.32 378.83 134.06 o 20 4 0 86.08 260.26 85.43 o 22 4 0 1741.21 1893.99 217.31 o 24 4 0 23.45 140.67 59.62 o 1 5 0 17303.21 18290.70 777.22 o 3 5 0 895.63 979.99 111.45 o 5 5 0 6859.67 7092.58 298.42 o 7 5 0 2730.69 2667.77 153.95 o 9 5 0 422.98 493.37 116.50 o 11 5 0 8314.27 8744.41 371.07 o 13 5 0 608.44 685.83 122.73 o 15 5 0 4399.51 4994.04 356.33 o 17 5 0 2300.67 2225.93 246.44 o 19 5 0 225.35 315.70 106.89 o 21 5 0 1484.70 1407.07 201.74 o 23 5 0 527.06 478.00 163.11 o 0 6 0 13074.15 12625.60 696.73 o 2 6 0 45.35 105.02 50.61 o 4 6 0 1979.55 2415.58 159.84 o 6 6 0 7055.40 7053.54 351.93 o 8 6 0 1124.20 1177.04 163.95 o 10 6 0 930.77 864.45 143.48 o 12 6 0 1011.52 846.25 156.51 o 14 6 0 719.53 648.02 138.38 o 16 6 0 1411.68 1448.02 194.98 o 18 6 0 354.55 281.67 115.04 o 20 6 0 68.89 170.66 96.84 o 1 7 0 1685.82 1774.15 180.93 o 3 7 0 61.91 156.61 84.79 o 5 7 0 665.42 554.76 119.64 o 7 7 0 459.19 496.64 120.28 o 9 7 0 276.36 272.26 92.82 o 11 7 0 508.51 524.38 173.14 o 13 7 0 10.73 149.13 76.06 o 15 7 0 367.99 266.62 128.48 o 17 7 0 94.42 180.19 87.36 o 0 8 0 829.13 486.89 191.92 o 2 8 0 50.02 161.43 101.73 o 4 8 0 274.12 293.55 151.49 o 6 8 0 971.13 727.52 155.68 o 8 8 0 1.26 151.87 73.60 o 10 8 0 133.30 104.14 63.42 o 12 8 0 131.64 152.16 103.24 o -27 1 1 805.49 580.84 137.39 o -25 1 1 0.68 139.32 50.71 o -23 1 1 4054.69 3855.27 264.50 o -21 1 1 1705.08 1713.10 128.21 o -19 1 1 579.10 571.12 79.41 o -17 1 1 8197.25 7958.54 257.91 o -15 1 1 340.20 299.16 62.41 o -13 1 1 1953.68 1879.94 160.71 o -11 1 1 10793.95 11318.48 304.88 o -9 1 1 2210.05 2369.89 111.15 o -7 1 1 21707.03 20227.16 255.61 o -5 1 1 2279.74 2108.26 89.80 o -3 1 1 22265.73 22047.74 260.25 o 1 1 1 1459.13 1296.26 47.00 o 3 1 1 29722.04 28794.98 310.47 o 5 1 1 12200.23 12115.32 159.45 o 7 1 1 162.52 165.48 21.47 o 9 1 1 17850.19 17705.60 314.78 o 11 1 1 84.32 123.12 36.78 o 13 1 1 6579.18 6413.48 254.51 o 15 1 1 7437.51 7694.77 244.61 o 17 1 1 709.79 583.02 74.97 o 19 1 1 1902.32 1817.00 123.65 o 21 1 1 21.62 94.77 52.91 o 23 1 1 222.42 307.28 120.02 o 25 1 1 619.84 583.65 114.72 o 27 1 1 71.42 133.72 87.01 o -26 2 1 81.99 138.22 71.68 o -24 2 1 1399.96 1319.24 163.40 o -22 2 1 3871.64 3963.82 326.89 o -20 2 1 2001.09 1858.27 218.55 o -18 2 1 1372.33 1301.22 95.81 o -16 2 1 3413.99 3358.20 132.08 o -14 2 1 2234.17 2083.23 102.03 o -12 2 1 19604.55 19091.56 335.70 o -10 2 1 9337.96 10422.52 356.54 o -8 2 1 6077.91 5853.99 287.41 o -6 2 1 2713.84 2372.78 153.82 o -4 2 1 180.54 239.12 32.44 o -2 2 1 23436.43 22746.25 280.54 o 0 2 1 77835.85 79318.34 1129.51 o 2 2 1 5703.04 6659.28 260.23 o 4 2 1 14317.91 13474.80 197.49 o 6 2 1 270.09 313.46 38.56 o 8 2 1 16331.27 13796.53 751.62 o 10 2 1 4752.44 4444.34 132.37 o 12 2 1 965.14 959.14 73.54 o 14 2 1 16720.81 16968.54 519.92 o 16 2 1 1741.05 1684.05 100.12 o 18 2 1 483.44 502.71 73.31 o 20 2 1 1618.28 1652.90 201.74 o 22 2 1 52.41 168.29 85.47 o 24 2 1 2230.56 2356.69 248.14 o 26 2 1 1105.76 1238.75 189.37 o -27 3 1 597.14 436.58 138.37 o -25 3 1 937.59 925.88 154.10 o -23 3 1 2434.35 2546.58 242.07 o -21 3 1 189.33 283.23 117.73 o -19 3 1 778.58 765.58 168.15 o -17 3 1 6860.44 7021.86 338.79 o -15 3 1 90.50 90.52 52.28 o -13 3 1 9120.16 9675.54 435.71 o -11 3 1 4482.54 4449.72 291.68 o -9 3 1 314.13 280.51 69.61 o -7 3 1 22366.07 24451.29 508.13 o -5 3 1 1510.20 1858.93 83.96 o -3 3 1 1144.51 751.79 65.87 o -1 3 1 36105.28 37272.35 714.64 o 1 3 1 2268.81 2049.22 151.56 o 3 3 1 16073.01 16525.66 393.64 o 5 3 1 755.73 488.69 64.17 o 7 3 1 541.60 460.61 87.65 o 9 3 1 17493.08 17967.94 630.95 o 11 3 1 1268.07 1213.37 160.53 o 13 3 1 6983.45 6815.34 340.07 o 15 3 1 5692.54 5725.46 320.35 o 17 3 1 327.99 236.16 82.87 o 19 3 1 1289.16 1353.37 154.88 o 21 3 1 868.60 832.95 139.33 o 23 3 1 90.13 223.76 82.26 o 25 3 1 2050.31 1886.91 242.29 o -24 4 1 875.99 841.89 149.75 o -22 4 1 189.27 256.86 124.84 o -20 4 1 981.23 1103.40 180.01 o -18 4 1 2436.69 2479.77 284.77 o -16 4 1 2914.70 2860.43 251.17 o -14 4 1 385.26 328.06 103.36 o -12 4 1 582.09 524.83 106.14 o -10 4 1 18.65 133.66 84.62 o -8 4 1 3178.09 2955.30 138.11 o -6 4 1 3404.18 3439.24 161.86 o -4 4 1 76.83 78.77 37.40 o -2 4 1 9604.66 9642.15 277.86 o 0 4 1 1677.18 1651.73 106.81 o 2 4 1 10058.20 11088.82 307.66 o 4 4 1 1390.54 1067.41 82.64 o 6 4 1 417.36 315.99 69.24 o 8 4 1 677.25 455.86 77.48 o 10 4 1 5923.95 5897.20 292.61 o 12 4 1 11.01 93.08 50.14 o 14 4 1 4127.11 3804.64 278.20 o 16 4 1 47.94 87.51 51.96 o 18 4 1 211.91 186.11 83.50 o 20 4 1 617.47 429.96 86.54 o 22 4 1 0.76 166.57 73.91 o 24 4 1 465.83 407.32 120.43 o -23 5 1 79.35 155.27 80.02 o -21 5 1 104.71 141.56 91.30 o -19 5 1 39.85 101.51 68.10 o -17 5 1 147.75 102.53 84.73 o -15 5 1 108.61 149.97 93.83 o -13 5 1 36.97 87.13 43.47 o -11 5 1 151.50 115.89 79.16 o -9 5 1 1195.55 1105.68 159.47 o -7 5 1 397.55 357.36 51.92 o -5 5 1 1185.33 1128.78 120.44 o -3 5 1 233.54 147.79 61.29 o -1 5 1 134.55 162.19 64.56 o 1 5 1 27.49 122.12 56.49 o 3 5 1 302.53 242.22 97.14 o 5 5 1 1105.47 1050.13 109.35 o 7 5 1 218.82 100.55 46.79 o 9 5 1 132.34 59.39 58.63 o 11 5 1 0.78 80.27 61.77 o 13 5 1 341.66 268.95 135.73 o 15 5 1 86.32 95.02 58.57 o 17 5 1 6.26 126.67 61.41 o 19 5 1 20.66 61.18 55.21 o 21 5 1 27.22 156.80 73.78 o -20 6 1 4.58 107.75 52.51 o -18 6 1 1797.78 1900.98 254.19 o -16 6 1 19.26 158.89 92.87 o -14 6 1 60.14 235.17 117.71 o -12 6 1 2485.32 2213.85 281.15 o -10 6 1 1530.97 1589.98 217.36 o -8 6 1 444.85 527.00 170.64 o -6 6 1 1990.98 2296.86 280.47 o -4 6 1 27.23 131.02 65.30 o -2 6 1 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